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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.47 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.80 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 pentagonal pyramids that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hg–O bond distances ranging from 2.32–2.51 Å. There are three inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.95 Å) and four longer (1.98 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Hg2+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTeO3 by Materials Project

HgTeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.51 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–2.87 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.80 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Hg2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2TeO3 by Materials Project

Hg2TeO3 crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one Hg2TeO3 sheet oriented in the (0, 1, 0) direction. Hg1+ is bonded in a 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.19 Å) and one longer (2.78 Å) Hg–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3TeO6 by Materials Project

Hg3TeO6 is Skutterudite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.89 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2TeO5 by Materials Project

Hg2TeO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3TeO6 by Materials Project

Hg3TeO6 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.53 Å) Hg–O bond lengths. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.98 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.82 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.68 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.91 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.35–2.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.13 Å. In the fourth Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two equivalent Te5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(TeO3)2 by Materials Project

Hg(TeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.55 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.85–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms.

36 MATERIALS SCIENCE↗